# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76500a67-0dce-4829-a5cc-ff24109ceb77/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for LiNbO3 / R3c (161) / materials id 3731](https://mdr.nims.go.jp/datasets/f82f6396-331f-4bd1-a790-1230eb07bac5) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R3c" number: 161 Hall_symbol: "R 3 -2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 80 coordinates: [ 0.827284900000000, 0.849089905000000, 0.063778260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 81 coordinates: [ 0.150910095000000, 0.478194995000000, 0.063778260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.650910095000000, 0.478194995000000, 0.063778260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 83 coordinates: [ 0.150910095000000, 0.978194995000000, 0.063778260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 84 coordinates: [ 0.650910095000000, 0.978194995000000, 0.063778260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 85 coordinates: [ 0.317576765000000, 0.006048430000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.817576765000000, 0.006048430000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 87 coordinates: [ 0.317576765000000, 0.506048430000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 88 coordinates: [ 0.817576765000000, 0.506048430000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 89 coordinates: [ 0.493951570000000, 0.311528325000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.993951570000000, 0.311528325000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 91 coordinates: [ 0.493951570000000, 0.811528325000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 92 coordinates: [ 0.993951570000000, 0.811528325000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 93 coordinates: [ 0.188471675000000, 0.182423235000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.688471675000000, 0.182423235000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 95 coordinates: [ 0.188471675000000, 0.682423235000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 96 coordinates: [ 0.688471675000000, 0.682423235000000, 0.230444930000000 ] mass: 15.999400 reduced_to: 45 - symbol: Nb # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333089690000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333089690000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333089690000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333089690000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499756360000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.499756360000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.499756360000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.499756360000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666423030000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666423030000000 ] mass: 92.906380 reduced_to: 97 - 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